Molecule

ID:118570

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₅O
Molecular Mass
219.24312
Exact Mass
219.11201006
Charge
0
InChI
InChI=1S/C10H13N5O/c1-5-4-8(11)15(14-5)10-12-7(3)6(2)9(16)13-10/h4H,11H2,1-3H3,(H,12,13,16)
InChIKey
BOUOWBPSCZVOLB-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)c1nc(C)c(c(=O)[nH]1)C)N
Isomeric Smiles
n1(c2[nH]c(=O)c(c(n2)C)C)c(cc(n1)C)N
Calculated Properties
JChem
Acid pKa
10.78803
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.17490654
LogD (pH = 7.4)
-0.16845281
Log P
-0.16821049
Molar Refractivity
71.9125
Polarizability
22.080084
Polar Surface Area
85.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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